MMsINC Database Search


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MMsINC code: MMs03265118

Type: Neutral
Formula: C₂₂H₁₉NO

SMILES:

O(C)c1cc2c(cc1)C(=C(CC2)c1ccccc1)c1ncccc1

InChI:

InChI=1/C22H19NO/c1-24-18-11-13-20-17(15-18)10-12-19(16-7-3-2-4-8-16)22(20)21-9-5-6-14-23-21/h2-9,11,13-15H,10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1396 kcal/mol

Physical Properties
Molecular Weight: 313.4 g/mol	logS: -5.05709	SlogP: 4.81276	Reactive groups: 0

Topological Properties
Globularity: 0.0788207	Sterimol/B1: 3.51308	Sterimol/B2: 3.7689	Sterimol/B3: 5.58102
Sterimol/B4: 5.61493	Sterimol/L: 16.4458

Surface and Volume Properties
Accessible surface: 557.732	Positive charged surface: 381.773	Negative charged surface: 175.96	Volume: 322.125
Hydrophobic surface: 542.772	Hydrophilic surface: 14.96

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.